2d3e5e9930
set pending version info in docs to 3Nov2022
2022-11-01 06:00:05 -04:00
e68efc039f
Resolved merging conflicts in three files
2022-10-25 14:37:33 -05:00
248b7383c7
Merge remote-tracking branch 'github/develop' into collected-small-changes
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# Conflicts:
# src/DIPOLE/pair_lj_cut_dipole_long.h
# src/OPENMP/fix_nvt_sllod_omp.h
# src/PHONON/fix_phonon.h
# src/SPIN/pair_spin_dipole_cut.h
# src/SPIN/pair_spin_dipole_long.h
# src/STUBS/mpi.h
# src/UEF/fix_nh_uef.h
# src/fix_nvt_sllod.h
# tools/coding_standard/homepage.py
2022-10-24 15:50:50 -04:00
2132b1d904
update developer reference text
2022-10-24 11:08:26 -04:00
cccf3f6f78
change email for contacting LAMMPS developers, add to homepage checker
2022-10-20 20:36:03 -04:00
b51c50294e
implemented create_atoms and encode_image_flags and unit tests for them; added IMGMASK and friends to extract_setting and unit tests for them; wrote documentation for them
2022-10-19 18:40:12 -05:00
aa0bd180d1
apply clang-format
2022-10-14 09:24:49 -04:00
7fa020e574
Merge branch 'fortran-further-tinkering' of github.com:hammondkd/lammps into fortran-further-tinkering
2022-10-04 14:35:35 -05:00
8fd19fe7fe
Fixed a typo in library.cpp (documentation) and adjusted spacing to be consistent
2022-10-04 14:35:24 -05:00
3374435281
add note that integer sizes can be queried without a LAMMPS handle
2022-10-03 23:19:05 -04:00
dc5324c1db
Updated unit tests to use keepstuff; whitespace fixes
2022-10-02 21:26:42 -05:00
db9b59c269
Implemented scatter_atoms and scatter_atoms_subset + unit tests + documentation + typos/edits
2022-10-02 20:32:42 -05:00
c5c21bb36c
Implemented, tested, and documented gather_atoms and variants; added RST docs for lammps_scatter_atoms and lammps_gather_atoms and variants (library.cpp); checked for missing atom map in lammps_gather_atoms_subset; fixed bug in keepstuff.f90; fixed docs for extract_variable
2022-10-02 15:28:10 -05:00
756d24ff9e
Implemented vector-style variables in C, Python, and Fortran APIs; unit test and more for Fortran/extract_variable
2022-09-30 16:02:26 -05:00
a7071fea78
Wrote docs for extract_fix,extract_variable; fixed python so it knows about string variables; doc typo fixes; part of extract_variable unit test
2022-09-29 19:28:15 -05:00
3ab8f6ea16
Finished docs for everything currently implemented
2022-09-29 09:14:49 -05:00
6c0da8cbaf
Wrote documentation for extract_fix, extract_variable
2022-09-29 01:07:46 -05:00
1d4297e2dd
Implemented extract_fix, extract_variable, flush_buffers; unit test for extract_fix
2022-09-28 22:09:26 -05:00
be98b5a168
Merge pull request #3458 from Boogie3D/mliappy_unified
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MLIAP Unified Interface
2022-09-26 20:33:17 -04:00
49a3be17cb
c-library functions should be always present, documented, and lowercase
2022-09-24 03:07:24 -04:00
86d1aacf7e
add function to dispatch LAMMPS errors to library interfaces
2022-09-23 16:28:15 -04:00
e89899955b
Merge branch 'lammps:develop' into mliappy_unified
2022-09-15 03:01:03 -06:00
9a44d708e9
Merge branch 'lammps:develop' into fortran-tinkering
2022-09-13 23:49:17 -05:00
67f6adebb7
whitespace fixup with dynamic casts
2022-09-10 13:26:38 -04:00
39acae7737
Merge branch 'lammps:develop' into mliappy_unified
2022-08-25 11:07:17 -06:00
7a35ec3527
Merge branch 'lammps:develop' into fortran-tinkering
2022-08-19 08:52:30 -05:00
05be7fe8ca
Possibly-read-for-inclusion version of extract_global and associated documentation
2022-08-12 11:33:28 -05:00
0e2b51010c
simplify
2022-08-11 09:51:37 -04:00
91b98484ad
modernize and simplify
2022-08-11 03:45:36 -04:00
af5eacfe8c
Merge branch 'lammps:develop' into mliappy_unified
2022-08-10 21:58:37 -06:00
322dc9a4de
incorporate bugfixes and some suggestions from PR #3314
2022-08-06 17:43:40 -04:00
f966b53bd2
Merge branch 'lammps:develop' into mliappy_unified
2022-07-14 02:11:45 -06:00
78129f9078
update embedded docs for LMP_SIZE_VECTOR update for extract_compute()
2022-06-20 18:23:20 -04:00
3828c857f7
accept LMP_SIZE_VECTOR as alias for LMP_SIZE_ROWS with local computes
2022-06-20 18:10:19 -04:00
a43b24781c
Merge branch 'develop' into mliappy_unified
2022-05-20 11:26:54 -06:00
eb44cbf848
small updates
2022-05-09 15:22:48 -04:00
6c28b55c13
return nullptr instead of out-of-range data
2022-05-05 07:50:45 -04:00
aa4787f604
complete region handling refactor
2022-04-16 00:17:39 -04:00
ebbace403a
Initial commit of mliap unified work
2022-04-15 14:22:46 -06:00
39b316729b
use auto type when assigning from cast or using new
2022-04-10 18:16:36 -04:00
1b7da77a4a
update some more version change timestamps
2022-03-19 20:20:30 -04:00
7e2fef096f
use accessor function to get and process list of fixes
2022-03-16 14:18:09 -04:00
ecd072a286
address spelling issues
2022-02-11 09:03:59 -05:00
50a7d4e7fc
Add utils::flush_buffers()
2022-02-04 17:53:36 -05:00
293d529ee9
Add lammps_flush_buffers() library function
2022-02-04 10:40:05 -05:00
2e362b1f3f
use get_(fix|compute)_by_id() instead of find_(fix|compute)()
2021-10-20 06:56:46 -04:00
6a9bb577cf
rename "zip" functions to "compress" functions. update related docs
2021-10-07 12:38:11 -04:00
37bfe3d0ce
integrate platform sub-namespace into source code and documentation
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this updates function calls to functions that have been moved from
the utils namepsace or the Info class to platform::
2021-10-02 16:55:11 -04:00
bca99f684f
update list and order of include files from include-what-you-use analysis
2021-09-18 14:16:48 -04:00
0286c3e2be
treat Py_Finalize() more like MPI_Finalize()
...
this is done by
- not automatically calling Py_Finalize() when destructing a python interpreter
- adding wrapper functions so that the call to Py_Finalize() is hidden
and skipped if Python support is no included.
- call the Python::finalize() wrapper in main.cpp (similar to the equivalent Kokkos function)
- add a wrapper of that call to the C library interface
2021-09-04 13:53:51 -04:00
